Mrv1909 12152018022D          

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M  END
> <DATABASE_ID>
DB16035

> <DATABASE_NAME>
drugbank

> <SMILES>
OCC1=CC(OC2=CC3=CC=CC(C(=O)NC4=CC=CC(=C4)C(F)(F)F)=C3C=C2)=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H16F3N3O3/c24-23(25,26)15-4-2-5-16(10-15)29-22(31)20-6-1-3-14-9-18(7-8-19(14)20)32-21-11-17(12-30)27-13-28-21/h1-11,13,30H,12H2,(H,29,31)

> <INCHI_KEY>
JNLSTLQFDDAULK-UHFFFAOYSA-N

> <FORMULA>
C23H16F3N3O3

> <MOLECULAR_WEIGHT>
439.394

> <EXACT_MASS>
439.114375876

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00010634029986368669

> <JCHEM_AVERAGE_POLARIZABILITY>
41.49124510224138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{[6-(hydroxymethyl)pyrimidin-4-yl]oxy}-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
4.417812336000001

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.222663963615108

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.904825549349038

> <JCHEM_PKA_STRONGEST_BASIC>
2.035357853952531

> <JCHEM_POLAR_SURFACE_AREA>
84.34

> <JCHEM_REFRACTIVITY>
113.52770000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16035

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
BFH772

$$$$